Kemisk modellering, 7,5 hp

The course is expected to give a good orientation and useful skills in

modern computer modelling/simulation of chemical systems as bulk,

aggregate and at surfaces. It will start by introductory quantum

mechanics, statistical thermodynamics and kinetics. Several important

state-of-the-art techniques in the computational chemistry and materials

science will be introduced including quantum chemical (density

functional theory), molecular dynamics and Monte Carlo calculations. We

will then take physical models to compute structures and properties of

matter across length scales from atoms to (almost) macroscale by

combining several computational techniques based on a multiscale

concept. Practical training to chemical modelling will be given in

computer laborations using both commercial and in-house software, for

studies of for example biological membranes and porous materials.

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